Information card for entry 1550801

Structure parameters

• Formula: C32 H20 Cl8 N4 O4 Zr
• Calculated formula: C32 H20 Cl8 N4 O4 Zr
• SMILES: c12c(cc(cc1C=[N]1CC[N]3=Cc4cc(cc(c4O[Zr]45613([N](=Cc1c(c(cc(c1)Cl)Cl)O5)CC[N]4=Cc1cc(cc(c1O6)Cl)Cl)O2)Cl)Cl)Cl)Cl
• Title of publication: Salen complexes of zirconium and hafnium: synthesis, structural characterization and polymerization studies
• Authors of publication: Mandal, Mrinmay; Ramkumar, Venkatachalam; Chakraborty, Debashis
• Journal of publication: Polymer Chemistry
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 25
• Pages of publication: 3444
• a: 20.4732 ± 0.0006 Å
• b: 12.5483 ± 0.0004 Å
• c: 13.5794 ± 0.0004 Å
• α: 90°
• β: 105.461 ± 0.001°
• γ: 90°
• Cell volume: 3362.36 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No